1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine

• ChemBase ID: 442895
• Molecular Formular: C18H22ClN5S
• Molecular Mass: 375.91878
• Monoisotopic Mass: 375.12844441
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(N(Cc2nc(c[nH]2)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc2c(s1)cc(cc2)Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H22ClN5S/c1-12-10-20-17(21-12)11-23(2)14-5-7-24(8-6-14)18-22-15-4-3-13(19)9-16(15)25-18/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: PFLZKTYHLZTEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0106125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2234981
• LogD (pH = 7.4): 2.8871653
• Log P: 3.347156
• Molar Refractivity: 102.7724 cm^3
• Polarizability: 40.47555 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.41
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4